ethyl (4aS,8aR)-6-{imidazo[1,2-b]pyridazine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 712080
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnc2n1nccc2
• InChI: InChI=1S/C18H23N5O3/c1-2-26-17(25)18-7-4-8-19-14(18)6-10-22(12-18)16(24)13-11-20-15-5-3-9-21-23(13)15/h3,5,9,11,14,19H,2,4,6-8,10,12H2,1H3/t14-,18+/m1/s1
• InChIKey: JOBMQOPYWGRCBD-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-{imidazo[1,2-b]pyridazine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-{imidazo[1,2-b]pyridazine-3-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9891474
• LogD (pH = 7.4): -1.756127
• Log P: 0.1518299
• Molar Refractivity: 105.5429 cm^3
• Polarizability: 36.377804 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.29
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4